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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -115.2414537 | -115.6268155 | 0.3853619 | 0.0000000 | 115.6268155 | ||||||
cm-1 | 9882.7 | 10822.6 | -939.9 | ||||||||
eV | -3135.879 | 1.225 | -3134.654 | -3146.366 | 1.342 | -3145.024 | 10.486 | -0.117 | 10.370 | 0.000 | 3146.366 |